[(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate

C45H82O10 — CID 134749334

About [(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate

[(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate (PubChem CID 134749334) has the molecular formula C45H82O10 and a molecular weight of 783.14 g/mol. Its IUPAC name is [(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate
• PubChem CID: 134749334
• Molecular Formula: C45H82O10
• Molecular Weight: 783.14 g/mol
• Exact Mass: 782.59
• IUPAC Name: [(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate
• SMILES: CCCCCCCCCCCCC/C=C/C=C/C(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O
• InChI: InChI=1S/C45H82O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,32,34,38-39,42-46,49-51H,3-27,29,31,33,35-37H2,1-2H3/b30-28+,34-32+/t38-,39-,42+,43?,44?,45-/m0/s1
• InChIKey: MGAHVUGXWHNGEA-QGTFGFAVSA-N
• XLogP: 9.33
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.14
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate?

The IUPAC name of [(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate (CID 134749334) is [(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate.

What is the SMILES notation for [(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate?

The canonical SMILES for [(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate is CCCCCCCCCCCCC/C=C/C=C/C(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[C@H]1O[C@@H](CO)[C@@H](O)C(O)C1O.

What is the InChIKey of [(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate?

The InChIKey is MGAHVUGXWHNGEA-QGTFGFAVSA-N. The full InChI is InChI=1S/C45H82O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,32,34,38-39,42-46,49-51H,3-27,29,31,33,35-37H2,1-2H3/b30-28+,34-32+/t38-,39-,42+,43?,44?,45-/m0/s1.

What are the key properties of [(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate?

[(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate has a molecular weight of 783.14 g/mol, XLogP of 9.33, 37 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(2E,4E)-octadeca-2,4-dienoyl]oxy-3-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] octadecanoate is sourced from PubChem (CID 134749334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).